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RbRhO4

Alexandria ALEX

Alex-ID: agm002229324 · 空间群: I4_1/a (#88)

基础信息

化学式
RbRhO4
Alex-ID
agm002229324
元素数
3
位点数
12
空间群
I4_1/a (#88)
晶系
tetragonal
体积
242.94
ų
晶胞参数 a
5.9086
Å
晶胞参数 b
5.9080
Å
晶胞参数 c
8.1179
Å
α 角
111.35
°
β 角
111.35
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbRhO4
Rh
2.00 · 16.7%
O
8.00 · 66.7%
Rb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1864
eV/atom
形成能
-1.1043
eV/atom
校正后总能量
-69.5552
eV
原始总能量
-63.9369
eV

电子结构

间接带隙
0.3456
eV
直接带隙
0.3700
eV
费米能级态密度
0.0000
总磁矩
3.9998
μB

其他信息

原型 ID

ABC4_3_spg88

分解产物

Rb2Rh3O8 RbO4

计算时间

2018-07-21 06:22:40

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002229324).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002229324
data_agm002229324
_cell_length_a     5.90858
_cell_length_b     5.90804
_cell_length_c     8.11789
_cell_angle_alpha  111.35109
_cell_angle_beta   111.34829
_cell_angle_gamma  89.99612
_cell_volume       242.93807
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rh1 Rh 0.87494 0.12511 0.75000 1.00000
  Rh2 Rh 0.12506 0.87489 0.25000 1.00000
  O1 O 0.72086 0.09706 0.89489 1.00000
  O2 O 0.09707 0.17394 0.39503 1.00000
  O3 O 0.70206 0.27922 0.60506 1.00000
  O4 O 0.17395 0.29805 0.89503 1.00000
  O5 O 0.82602 0.70194 0.10495 1.00000
  O6 O 0.29796 0.72077 0.39495 1.00000
  O7 O 0.90293 0.82609 0.60498 1.00000
  O8 O 0.27916 0.90295 0.10509 1.00000
  Rb1 Rb 0.62508 0.37495 0.24999 1.00000
  Rb2 Rb 0.37492 0.62505 0.75001 1.00000
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